TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 537.025 | Formula: C25H29ClN2O7S
H donors: 0 H acceptors: 4 LogP: 3.65 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1c(Cl)cc(cc1OC)/C=C/C(=O)OCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1C)C
InChi: 1S/C25H29ClN2O7S/c1-17-5-7-22(18(2)13-17)36(31,32)28-11-9-27(10-12-28)23(29)16-35-24(30)8-6-19-14-20(26)25(34-4)21(15-19)33-3/h5-8,13-15H,9-12,16H2,1-4H3/b8-6+
InChiKey: PRICAQRXQNTVFB-SOFGYWHQSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Trypsin family protein	0.0078	0.036	0.0394
Onchocerca volvulus		0.0213	0.2621	0.2577
Schistosoma mansoni	hypothetical protein	0.0078	0.036	0.036
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1465	0.1259
Brugia malayi	Muscle positioning protein 4	0.0213	0.2621	0.2869
Schistosoma mansoni	cercarial elastase (S01 family)	0.0078	0.036	0.036
Schistosoma mansoni	cercarial elastase (S01 family)	0.0078	0.036	0.036
Onchocerca volvulus		0.0602	0.9136	1
Echinococcus multilocularis	Mastin	0.0078	0.036	0.1923
Loa Loa (eye worm)	hypothetical protein	0.0602	0.9136	1
Onchocerca volvulus		0.0524	0.7826	0.8508
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0169	0.1873	0.1724
Brugia malayi	Trypsin family protein	0.0078	0.036	0.0394
Brugia malayi	hypothetical protein	0.0078	0.036	0.0394
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0078	0.036	0.1923
Loa Loa (eye worm)	hypothetical protein	0.0213	0.2621	0.2577
Onchocerca volvulus		0.0213	0.2621	0.2577
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0078	0.036	0.036
Loa Loa (eye worm)	hypothetical protein	0.0602	0.9136	1
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0057	0	0.5
Brugia malayi	Trypsin-like protease protein 5	0.0078	0.036	0.0394
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0078	0.036	0.036
Echinococcus multilocularis	transmembrane protease serine 3	0.0078	0.036	0.1923
Mycobacterium ulcerans	hypothetical protein	0.0078	0.036	0.5
Schistosoma mansoni	hypothetical protein	0.0213	0.2621	0.2621
Echinococcus granulosus	transmembrane protease serine 3	0.0078	0.036	0.1923
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1465	0.1259
Onchocerca volvulus		0.0213	0.2621	0.2577
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0169	0.1873	1
Schistosoma mansoni	hypothetical protein	0.0078	0.036	0.036
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0057	0	0.5
Loa Loa (eye worm)	prolyl oligopeptidase	0.0169	0.1873	0.1724
Brugia malayi	prolyl oligopeptidase family protein	0.0169	0.1873	0.205
Schistosoma mansoni	cercarial elastase (S01 family)	0.0078	0.036	0.036
Schistosoma mansoni	cercarial elastase (S01 family)	0.0078	0.036	0.036
Schistosoma mansoni	cercarial elastase (S01 family)	0.0078	0.036	0.036
Echinococcus multilocularis	glycoprotein Antigen 5	0.0078	0.036	0.1923
Brugia malayi	Trypsin family protein	0.0602	0.9136	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0078	0.036	0.036
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0169	0.1873	1
Onchocerca volvulus		0.0213	0.2621	0.2577
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0057	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0078	0.036	0.036
Brugia malayi	Trypsin family protein	0.0078	0.036	0.0394
Echinococcus multilocularis	enteropeptidase	0.0078	0.036	0.1923
Brugia malayi	MH2 domain containing protein	0.0144	0.1465	0.1604
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0078	0.036	0.1923
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0057	0	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0097	0.0679	0.0679
Onchocerca volvulus		0.0213	0.2621	0.2577
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0602	0.9136	0.9136
Echinococcus granulosus	glycoprotein Antigen 5	0.0078	0.036	0.1923
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0078	0.036	0.1923
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0169	0.1873	0.1873
Schistosoma mansoni	cercarial elastase (S01 family)	0.0078	0.036	0.036
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0078	0.036	0.1923
Echinococcus granulosus	Mastin	0.0078	0.036	0.1923
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0057	0	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0078	0.036	0.036
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0057	0	0.5
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0078	0.036	0.036
Schistosoma mansoni	cercarial elastase (S01 family)	0.0078	0.036	0.036
Echinococcus granulosus	enteropeptidase	0.0078	0.036	0.1923
Loa Loa (eye worm)	hypothetical protein	0.0213	0.2621	0.2577
Loa Loa (eye worm)	DOMON domain-containing protein	0.0213	0.2621	0.2577
Brugia malayi	SEA domain containing protein	0.0213	0.2621	0.2869
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0078	0.036	0.036
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0078	0.036	0.0394
Schistosoma mansoni	cercarial elastase (S01 family)	0.0078	0.036	0.036
Schistosoma mansoni	cercarial elastase (S01 family)	0.0078	0.036	0.036

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.081 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1723568

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1480846